N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide

C16H19NO3 — CID 82766741

IUPACN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide
SMILESCc1ccc(C#CCO)c(NC(=O)C2(C)CCCO2)c1
InChIInChI=1S/C16H19NO3/c1-12-6-7-13(5-3-9-18)14(11-12)17-15(19)16(2)8-4-10-20-16/h6-7,11,18H,4,8-10H2,1-2H3,(H,17,19)
InChIKeyPPSVFGPLKLZLBI-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.85
Rot. Bonds2

About N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide (PubChem CID 82766741) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide.

Molecular Properties

Compound NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide
PubChem CID82766741
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC NameN-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide
SMILESCc1ccc(C#CCO)c(NC(=O)C2(C)CCCO2)c1
InChIInChI=1S/C16H19NO3/c1-12-6-7-13(5-3-9-18)14(11-12)17-15(19)16(2)8-4-10-20-16/h6-7,11,18H,4,8-10H2,1-2H3,(H,17,19)
InChIKeyPPSVFGPLKLZLBI-UHFFFAOYSA-N
XLogP1.85
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-1-methylcyclohexane-1-carboxamide
CID 106828212
N-[5-chloro-2-(4-hydroxybut-1-ynyl)phenyl]-2-methyloxolane-2-carboxamide
CID 81267896
N-[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]-2-methyloxolane-2-carboxamide
CID 104780599
N-[2-(3-aminoprop-1-ynyl)-5-methylphenyl]-1-ethylcyclopentane-1-carboxamide
CID 82750507
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]cyclobutanecarboxamide
CID 82767269
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]pyrrolidine-1-carboxamide
CID 82766359
N-[5-chloro-2-(3-hydroxyprop-1-ynyl)phenyl]-1-methylcyclohexane-1-carboxamide
CID 106828211
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methylpropanamide
CID 82767041
1-cyclohexyl-3-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]urea
CID 82750019
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-3-propan-2-ylurea
CID 82766205
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]oxane-3-carboxamide
CID 82766265
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-5-methylfuran-2-carboxamide
CID 82766349

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide?
The IUPAC name of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide (CID 82766741) is N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide.
What is the SMILES notation for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide?
The canonical SMILES for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide is Cc1ccc(C#CCO)c(NC(=O)C2(C)CCCO2)c1.
What is the InChIKey of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide?
The InChIKey is PPSVFGPLKLZLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-12-6-7-13(5-3-9-18)14(11-12)17-15(19)16(2)8-4-10-20-16/h6-7,11,18H,4,8-10H2,1-2H3,(H,17,19).
What are the key properties of N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide?
N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide has a molecular weight of 273.33 g/mol, XLogP of 1.85, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-2-methyloxolane-2-carboxamide is sourced from PubChem (CID 82766741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).